Compound Detail

CHEMBL4469537

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=c1c(-c2ccc(F)cc2)c2n(c(=O)n1CCCCN1CCCC(c3c[nH]c4ccccc34)C1)CCCC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4469537
Phase	Preclinical
Structure Type	MOL
InChI Key	QXVLZWCSEWFKBC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

514.6

MW (Da)

5.29

ALogP

HBA

HBD

63.0

PSA (Å²)

0.34

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 6 meas. best 8.1

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Sodium-dependent serotonin transporter CHEMBL313	Ki	8.1	8.1	8.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.89	7.89	13.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	5.89	5.89	1277.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.78	5.78	1651.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	5.77	5.77	1712.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.7	5.7	1977.0	1

Parameter	Value	Units	Species
T1/2	0.1167	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Sodium-dependent serotonin transporter	Ki	=	8.0	nM	8.1	Displacement of [3H]-citalopram from SERT in rat cortex tissue incubated for 60 ...	31325785
5-hydroxytryptamine receptor 1A	Ki	=	13.0	nM	7.89	Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cel...	31325785
5-hydroxytryptamine receptor 2A	Ki	=	1277.0	nM	5.89	Displacement of [3H]ketanserin from human 5HT2A receptor expressed in HEK293 cel...	31325785
5-hydroxytryptamine receptor 6	Ki	=	1651.0	nM	5.78	Displacement of [3H]LSD from human 5-HT6 receptor expressed in HEK cells incubat...	31325785
5-hydroxytryptamine receptor 7	Ki	=	1712.0	nM	5.77	Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK cells incuba...	31325785
D(2) dopamine receptor	Ki	=	1977.0	nM	5.7	Displacement of [3H]-raclopride from human D2 receptor expressed in HEK cells in...	31325785

PubMed	DOI	Target Context	# Activities
31325785	10.1016/j.ejmech.2019.07.027	Mus musculus	14
31325785	10.1016/j.ejmech.2019.07.027	5-hydroxytryptamine receptor 1A	1
31325785	10.1016/j.ejmech.2019.07.027	Sodium-dependent serotonin transporter	1
31325785	10.1016/j.ejmech.2019.07.027	5-hydroxytryptamine receptor 2A	1
31325785	10.1016/j.ejmech.2019.07.027	5-hydroxytryptamine receptor 6	1
31325785	10.1016/j.ejmech.2019.07.027	5-hydroxytryptamine receptor 7	1
31325785	10.1016/j.ejmech.2019.07.027	D(2) dopamine receptor	1
31325785	10.1016/j.ejmech.2019.07.027	ADMET	1

Data from ChEMBL 36 via Core Engine